example 1.11 [WO2014139978]

Ligand id: 9143

Name: example 1.11 [WO2014139978]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 127.62
Molecular weight 531.11
XLogP 2.95
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(3-fluoro-4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
Database Links
GtoPdb PubChem SID 315661228
PubChem CID 90421763
Search Google for chemical match using the InChIKey PCBOWMZAEDDKNH-HOTGVXAUSA-N
Search Google for chemicals with the same backbone PCBOWMZAEDDKNH
Search UniChem for chemical match using the InChIKey PCBOWMZAEDDKNH-HOTGVXAUSA-N
Search UniChem for chemicals with the same backbone PCBOWMZAEDDKNH
Comments
Example 1.11 from patent WO2014139978 [1], which claims a series of autotaxin inhibitor compounds developed by Hoffmann-La Roche.